CID 3010424

(2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-5-[[n-(4-methoxyphenyl)sulfonylcarbamimidoyl]amino]pentanoic acid

Structural Information

Molecular Formula
C28H30N4O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
InChI
InChI=1S/C28H30N4O7S/c1-38-18-12-14-19(15-13-18)40(36,37)32-27(29)30-16-6-11-25(26(33)34)31-28(35)39-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32)/t25-/m0/s1
InChIKey
DZVINCCFGKMPHR-VWLOTQADSA-N
Compound name
(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.18353 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.19081 226.8
[M+Na]+ 589.17275 226.7
[M-H]- 565.17625 232.8
[M+NH4]+ 584.21735 232.1
[M+K]+ 605.14669 225.0
[M+H-H2O]+ 549.18079 218.2
[M+HCOO]- 611.18173 241.1
[M+CH3COO]- 625.19738 259.0
[M+Na-2H]- 587.15820 229.6
[M]+ 566.18298 231.9
[M]- 566.18408 231.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.